[cctbxbb] Adding more parameters to xray::scatterer for anharmonic thermal displacements

Nicholas Sauter nksauter at lbl.gov
Tue Aug 21 12:54:05 PDT 2018

Go for it!

Nicholas K. Sauter, Ph. D.
Senior Scientist, Molecular Biophysics & Integrated Bioimaging Division
Lawrence Berkeley National Laboratory
1 Cyclotron Rd., Bldg. 33R0345
Berkeley, CA 94720
(510) 486-5713

On Tue, Aug 21, 2018 at 9:58 AM, Luc J. Bourhis <luc_j_bourhis at mac.com>

> Hi,
> we are working with Michal Chodkiewicz (Warsaw University) to add
> anharmonic thermal tensors to smtbx refinement. I was thinking to add
> one pointer to xray::scatterer, which can be NULL. When it is not so,
> it would point to an object which can compute the value and the
> derivatives for that thermal factor. That means we would have a base
> class with virtual methods, but I would say that is our problem!
> The issue for the rest of the cctbx community is the extra storage of
> that pointer in that class. Would that be all right? I remember quite a
> few years ago Ralf saying he wanted to replace the ADP's by a pointer
> to an external storage to save space. Our idea is along the same line.
> Best wishes,
> Luc
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